Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.8446,-1.7094,-.5867;-2.0835,-1.4622,-1.1337;-.7904,-1.0669,.7019;-.556,-3.035,-.4284;.1946,-1.0966,-1.4778;1.1525,-1.3629,-1.2965;.1333,-.0695,-1.742;.8026,.8636,2.6408;-2.5971,1.6232,-.6845;2.4146,.1912,1.5999;.0743,1.2905,-2.0543;-.872,1.5657,-1.9779;2.6322,-1.6524,-.9025;2.6772,-2.4967,-.4483;.5925,1.8141,-1.4149;2.9126,-.9644,-.2631;-2.5433,1.6772,-1.6532;-2.877,.8289,-1.9594;1.2756,-.0048,2.6175;.643,-.6203,2.2313;3.0823,.38,.8588;3.937,.4986,1.2796;1.6781,2.5144,-.1292;2.2872,1.8023,.1622;2.2268,3.2413,-.4298;-2.3163,1.16,1.1261;-1.8605,.3101,.9967;-3.1051,.9622,1.6358;.0317,2.3542,2.2964;-.8571,2.132,1.9802;.5078,2.6619,1.5129; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1094.7361234146 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.842e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.043 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.8446,-1.7094,-.5867;-2.0835,-1.4622,-1.1337;-.7904,-1.0669,.7019;-.556,-3.035,-.4284;.1946,-1.0966,-1.4778;1.1525,-1.3629,-1.2965;.1333,-.0695,-1.742;.8026,.8636,2.6408;-2.5971,1.6232,-.6845;2.4146,.1912,1.5999;.0743,1.2905,-2.0543;-.872,1.5657,-1.9779;2.6322,-1.6524,-.9025;2.6772,-2.4967,-.4483;.5925,1.8141,-1.4149;2.9126,-.9644,-.2631;-2.5433,1.6772,-1.6532;-2.877,.8289,-1.9594;1.2756,-.0048,2.6175;.643,-.6203,2.2313;3.0823,.38,.8588;3.937,.4986,1.2796;1.6781,2.5144,-.1292;2.2872,1.8023,.1622;2.2268,3.2413,-.4298;-2.3163,1.16,1.1261;-1.8605,.3101,.9967;-3.1051,.9622,1.6358;.0317,2.3542,2.2964;-.8571,2.132,1.9802;.5078,2.6619,1.5129; -1010.55829442 1094.73612341 -2105.29441783 -3581.95652567 1476.66210784 -2014.99550647 1004.43721206 2.00609404 61.000122683591 61.000122683591 122.000245367182 -64.263012643178 -5.531371018969 -69.794383662147 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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-11.3192 -11.1355 -10.9763 -10.9665 -10.6375 -10.4534 -10.3843 -10.1118 -10.0357 1.9544 2.7212 3.2079 3.7814 4.0237 4.3742 5.3917 5.6950 6.4769 6.8729 7.1713 7.3148 7.7341 7.9052 8.0897 8.2304 8.5404 9.1189 9.2736 9.5499 10.1708 10.7616 11.6172 12.5438 14.8800 15.2156 21.3553 22.0227 22.3440 22.4673 22.7117 23.1456 23.3380 23.6042 23.8900 24.0741 24.5741 24.8320 25.3252 25.5053 25.7095 26.0451 26.4081 26.5821 26.7017 26.7890 27.4544 27.8333 28.1101 28.4361 29.1360 29.2735 29.5653 29.7052 30.0041 30.2301 30.4874 30.8023 30.9846 31.3486 31.5053 31.7530 32.1515 32.2708 32.3945 32.6521 32.8860 33.0874 33.4724 33.7948 33.8609 34.6565 34.8624 35.1393 35.6921 35.8243 36.0742 36.7104 36.9139 37.4433 37.6217 38.0852 38.7026 39.0198 40.5396 41.2496 41.8800 42.3642 45.2034 46.1384 46.4279 46.7465 47.2002 47.3232 47.3874 47.4385 47.4736 47.5672 47.6166 47.7687 47.8050 47.9007 47.9642 48.0995 48.1485 48.2594 48.3542 48.4596 48.4897 48.5471 48.6090 48.8796 48.9625 49.0860 49.3639 49.9055 50.1697 51.3183 51.5134 51.7647 52.2837 52.6363 52.8330 53.3655 53.4764 53.6414 53.9726 54.6166 55.8454 56.7165 60.3967 66.1807 66.6181 66.9126 67.6011 67.6653 68.3271 68.5036 68.9869 69.4277 69.5373 69.9565 71.0574 72.6649 73.2109 73.3291 73.5720 74.2585 74.6353 74.9987 76.5288 76.9177 81.4025 82.8304 87.8450 89.0114 89.8732 270.3380 686.8182 688.8649 690.2595 692.0644 693.1579 693.6091 695.5818 696.0306 698.5596 889.8414 892.0580 899.5492 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.736566 -0.376887 -0.431578 -0.353451 -0.806376 0.515047 0.517245 0.459340 0.449160 0.474156 -0.910546 0.466734 -0.861511 0.439147 0.457147 0.463436 -0.855203 0.438445 -0.888124 0.443767 -0.892430 0.436499 -0.870201 0.462831 0.436832 -0.869593 0.475473 0.440406 -0.878100 0.444147 0.437621 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2634 9.3769 9.4316 9.3535 8.8064 0.4850 0.4828 0.5407 0.5508 0.5258 8.9105 0.5333 8.8615 0.5609 0.5429 0.5366 8.8552 0.5616 8.8881 0.5562 8.8924 0.5635 8.8702 0.5372 0.5632 8.8696 0.5245 0.5596 8.8781 0.5559 0.5624 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7366 -0.3769 -0.4316 -0.3535 -0.8064 0.5150 0.5172 0.4593 0.4492 0.4742 -0.9105 0.4667 -0.8615 0.4391 0.4571 0.4634 -0.8552 0.4384 -0.8881 0.4438 -0.8924 0.4365 -0.8702 0.4628 0.4368 -0.8696 0.4755 0.4404 -0.8781 0.4441 0.4376 3.6049 1.0299 0.9808 1.0597 1.8219 0.7584 0.7505 0.8169 0.8140 0.7982 1.6595 0.8095 1.6938 0.7898 0.8115 0.8057 1.6944 0.7969 1.6696 0.8064 1.6799 0.7918 1.6897 0.8063 0.7913 1.6955 0.7912 0.7888 1.6687 0.8166 0.8194 3.6049 1.0299 0.9808 1.0597 1.8219 0.7584 0.7505 0.8169 0.8140 0.7982 1.6595 0.8095 1.6938 0.7898 0.8115 0.8057 1.6944 0.7969 1.6696 0.8064 1.6799 0.7918 1.6897 0.8063 0.7913 1.6955 0.7912 0.7888 1.6687 0.8166 0.8194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9720 0.7761 1.0245 0.7516 0.1112 0.5496 0.4654 0.1998 0.2770 0.6451 0.1718 0.7067 0.1067 0.2266 0.5686 0.6388 0.6833 0.1691 0.7866 0.6648 0.1241 0.1372 0.7798 0.7515 0.7886 0.1426 0.6592 0.7894 0.6667 0.7879 0.7217 0.7343 0 1 0 2 0 3 0 4 2 26 4 5 4 6 5 12 6 10 7 18 7 28 8 16 8 25 9 18 9 20 10 11 10 14 11 16 12 13 12 15 14 22 15 20 16 17 18 19 20 21 20 23 22 23 22 24 25 26 25 27 28 29 28 30 -0.013343163 -1010.461496238090 11.51512 -10.09302 1.42210 19.02625 -17.82896 1.19730 5.30181 -4.33038 0.97143 2.09752 5.33146 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.8437,-1.708,-.5854;-2.0833,-1.4615,-1.1325;-.789,-1.0629,.7018;-.5546,-3.0332,-.4241;.1948,-1.0986,-1.4799;1.153,-1.3637,-1.2999;.1334,-.0712,-1.7435;.8017,.8629,2.6403;-2.5955,1.6252,-.6842;2.4156,.1945,1.6022;.074,1.289,-2.0541;-.872,1.5649,-1.9758;2.6332,-1.6525,-.9042;2.6777,-2.4969,-.4498;.5937,1.8121,-1.4153;2.9127,-.9646,-.2641;-2.543,1.6781,-1.653;-2.8769,.8294,-1.9573;1.2751,-.0056,2.6178;.643,-.6212,2.2313;3.0823,.3797,.8595;3.9382,.498,1.2778;1.6768,2.5141,-.1264;2.2864,1.8005,.1606;2.2244,3.2412,-.4293;-2.3165,1.1606,1.1253;-1.8604,.3106,.9963;-3.1072,.9631,1.632;.0311,2.3528,2.2969;-.8585,2.1328,1.982;.5068,2.6604,1.513; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1094.8370854170 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.844e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.042 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.8437,-1.708,-.5854;-2.0833,-1.4615,-1.1325;-.789,-1.0629,.7018;-.5546,-3.0332,-.4241;.1948,-1.0986,-1.4799;1.153,-1.3637,-1.2999;.1334,-.0712,-1.7435;.8017,.8629,2.6403;-2.5955,1.6252,-.6842;2.4156,.1945,1.6022;.074,1.289,-2.0541;-.872,1.5649,-1.9758;2.6332,-1.6525,-.9042;2.6777,-2.4969,-.4498;.5937,1.8121,-1.4153;2.9127,-.9646,-.2641;-2.543,1.6781,-1.653;-2.8769,.8294,-1.9573;1.2751,-.0056,2.6178;.643,-.6212,2.2313;3.0823,.3797,.8595;3.9382,.498,1.2778;1.6768,2.5141,-.1264;2.2864,1.8005,.1606;2.2244,3.2412,-.4293;-2.3165,1.1606,1.1253;-1.8604,.3106,.9963;-3.1072,.9631,1.632;.0311,2.3528,2.2969;-.8585,2.1328,1.982;.5068,2.6604,1.513; -1010.55833743 1094.83708542 -2105.39542284 -3582.15746535 1476.76204251 -2014.99319883 1004.43486140 2.00609644 61.000122554169 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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.8437,-1.708,-.5854;-2.0833,-1.4615,-1.1325;-.789,-1.0629,.7018;-.5546,-3.0332,-.4241;.1948,-1.0986,-1.4799;1.153,-1.3637,-1.2999;.1334,-.0712,-1.7435;.8017,.8629,2.6403;-2.5955,1.6252,-.6842;2.4156,.1945,1.6022;.074,1.289,-2.0541;-.872,1.5649,-1.9758;2.6332,-1.6525,-.9042;2.6777,-2.4969,-.4498;.5937,1.8121,-1.4153;2.9127,-.9646,-.2641;-2.543,1.6781,-1.653;-2.8769,.8294,-1.9573;1.2751,-.0056,2.6178;.643,-.6212,2.2313;3.0823,.3797,.8595;3.9382,.498,1.2778;1.6768,2.5141,-.1264;2.2864,1.8005,.1606;2.2244,3.2412,-.4293;-2.3165,1.1606,1.1253;-1.8604,.3106,.9963;-3.1072,.9631,1.632;.0311,2.3528,2.2969;-.8585,2.1328,1.982;.5068,2.6604,1.513; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1094.8370854170 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.844e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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51.3132 51.5168 51.7681 52.2864 52.6318 52.8390 53.3672 53.4770 53.6373 53.9755 54.6176 55.8383 56.7119 60.3858 66.1788 66.6222 66.9143 67.5859 67.6569 68.3166 68.5124 68.9957 69.4394 69.5293 69.9516 71.0441 72.6570 73.2155 73.3323 73.5611 74.2790 74.6562 74.9966 76.5187 76.9159 81.3827 82.8239 87.8318 88.9933 89.8724 270.3241 686.8190 688.8655 690.2636 692.0670 693.1633 693.6119 695.5805 696.0349 698.5527 889.8368 892.0474 899.5334 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.737034 -0.377300 -0.431456 -0.353573 -0.806188 0.514962 0.517296 0.459349 0.449133 0.474234 -0.910534 0.466751 -0.861476 0.439146 0.456928 0.463338 -0.855178 0.438424 -0.888300 0.443810 -0.892513 0.436481 -0.870146 0.462863 0.436871 -0.869716 0.475581 0.440376 -0.878228 0.444228 0.437804 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2630 9.3773 9.4315 9.3536 8.8062 0.4850 0.4827 0.5407 0.5509 0.5258 8.9105 0.5332 8.8615 0.5609 0.5431 0.5367 8.8552 0.5616 8.8883 0.5562 8.8925 0.5635 8.8701 0.5371 0.5631 8.8697 0.5244 0.5596 8.8782 0.5558 0.5622 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7370 -0.3773 -0.4315 -0.3536 -0.8062 0.5150 0.5173 0.4593 0.4491 0.4742 -0.9105 0.4668 -0.8615 0.4391 0.4569 0.4633 -0.8552 0.4384 -0.8883 0.4438 -0.8925 0.4365 -0.8701 0.4629 0.4369 -0.8697 0.4756 0.4404 -0.8782 0.4442 0.4378 3.6043 1.0294 0.9811 1.0595 1.8223 0.7585 0.7504 0.8168 0.8141 0.7982 1.6594 0.8095 1.6938 0.7898 0.8118 0.8058 1.6945 0.7969 1.6694 0.8064 1.6798 0.7918 1.6899 0.8062 0.7913 1.6955 0.7911 0.7888 1.6686 0.8165 0.8192 3.6043 1.0294 0.9811 1.0595 1.8223 0.7585 0.7504 0.8168 0.8141 0.7982 1.6594 0.8095 1.6938 0.7898 0.8118 0.8058 1.6945 0.7969 1.6694 0.8064 1.6798 0.7918 1.6899 0.8062 0.7913 1.6955 0.7911 0.7888 1.6686 0.8165 0.8192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9713 0.7761 1.0244 0.7516 0.1113 0.5499 0.4655 0.1996 0.2769 0.6449 0.1719 0.7065 0.1070 0.2266 0.5686 0.6385 0.6834 0.1694 0.7866 0.6651 0.1242 0.1371 0.7798 0.7515 0.7885 0.1426 0.6592 0.7893 0.6665 0.7879 0.7217 0.7340 0 1 0 2 0 3 0 4 2 26 4 5 4 6 5 12 6 10 7 18 7 28 8 16 8 25 9 18 9 20 10 11 10 14 11 16 12 13 12 15 14 22 15 20 16 17 18 19 20 21 20 23 22 23 22 24 25 26 25 27 28 29 28 30 -0.013345578 -1010.461498093481 11.50698 -10.08552 1.42146 19.01235 -17.81459 1.19776 5.28320 -4.31966 0.96354 2.09370 5.32176